[CP2K-user] [CP2K:14547] Compilation error version 8.1

[Tiziano Müller]

Hi Lucas,

can you please post the output of:

   which mpif90
   mpif90 --version
   which python3

and/or make sure that do not have an Anaconda-environment enabled when 
building CP2K?

The problem seems to be that the compiler tries to link the CP2K 
executable against an older version of libgfortran. Usually the compiler 
(called by the mpif90 wrapper) provides this library, which makes it a 
bit weird.
One way this could happen is if some other environment with its own 
libgfortran is loaded (like a conda-environment), hence checking the 
compiler version.

Best,
Tiziano


On 1/14/21 8:00 PM, Lucas Wu wrote:
> Dear all,
> 
> I'm having an error when compiling cp2k-8.1 on centos7.
> 
> Here's the error message:
> 
> /home/wu801/Software/cp2k-8.1/lib/local/sdbg/exts/dbcsr/libdbcsr.a(dbcsr_mpiwrap.o): 
> In function `__dbcsr_mpiwrap_MOD_mp_abort':
> 
> /home/wu801/Software/cp2k-8.1/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:757: 
> undefined reference to `_gfortran_stop_numeric_f08'
> 
> /usr/bin/ld: link errors found, deleting executable 
> `/home/wu801/Software/cp2k-8.1/exe/local/cp2k.sdbg'
> 
> /usr/bin/sha1sum: /home/wu801/Software/cp2k-8.1/exe/local/cp2k.sdbg: No 
> such file or directory
> 
> collect2: error: ld returned 1 exit status
> 
> make[3]: *** [/home/wu801/Software/cp2k-8.1/exe/local/cp2k.sdbg] Error 1
> 
> make[3]: *** Waiting for unfinished jobs....
> 
> /home/wu801/Software/cp2k-8.1/lib/local/sdbg/exts/dbcsr/libdbcsr.a(dbcsr_mpiwrap.o): 
> In function `__dbcsr_mpiwrap_MOD_mp_abort':
> 
> /home/wu801/Software/cp2k-8.1/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:757: 
> undefined reference to `_gfortran_stop_numeric_f08'
> 
> /usr/bin/ld: link errors found, deleting executable 
> `/home/wu801/Software/cp2k-8.1/exe/local/libcp2k_unittest.sdbg'
> 
> /usr/bin/sha1sum: 
> /home/wu801/Software/cp2k-8.1/exe/local/libcp2k_unittest.sdbg: No such 
> file or directory
> 
> collect2: error: ld returned 1 exit status
> 
> make[3]: *** 
> [/home/wu801/Software/cp2k-8.1/exe/local/libcp2k_unittest.sdbg] Error 1
> 
> make[2]: *** [all] Error 2
> 
> make[1]: *** [sdbg] Error 2
> 
> make: *** [all] Error 2
> 
> 
> 
> My ARCH file is:
> 
> CC          = mpicc
> 
> CXX         = mpiCC
> 
> AR          = ar -r
> 
> FC          = mpif90
> 
> LD          = mpif90
> 
> #
> 
> DFLAGS      = -D__LIBXSMM   -D__FFTW3  -D__LIBINT -D__LIBXC      
>   -D__SPGLIB -D__LIBVORI   -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG
> 
> #
> 
> WFLAGS      = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type 
> -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation 
> -Werror=tabs -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only
> 
> #
> 
> FCDEBFLAGS  = -fbacktrace -ffree-form -fimplicit-none -std=f2008 
> -fsanitize=leak -fcheck=all,no-array-temps 
> -ffpe-trap=invalid,zero,overflow -finit-real=snan -finit-integer=-42 
> -Werror=realloc-lhs -finline-matmul-limit=0
> 
> CFLAGS      = -march=native -mtune=native -fno-omit-frame-pointer -g  
> -O1  -fopenmp  
>   -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/include' -I'/apps/spack/brown/apps/fftw/3.3.7-gcc-6.3.0-d6vmivd/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/include'  -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/gsl-2.6/include' -I/home/wu801/Software/cp2k-8.1/tools/toolchain/install/hdf5-1.12.0/include  -I/home/wu801/Software/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/include -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/SpFFT-0.9.13/include'  -std=c99 -Wall -Wextra -Werror $(DFLAGS)
> 
> FCFLAGS     = -march=native -mtune=native -fno-omit-frame-pointer -g  
> -O1  -fopenmp  
>   -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/include' -I'/apps/spack/brown/apps/fftw/3.3.7-gcc-6.3.0-d6vmivd/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/include' -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/include'  -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/gsl-2.6/include' -I/home/wu801/Software/cp2k-8.1/tools/toolchain/install/hdf5-1.12.0/include  -I/home/wu801/Software/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/include -I'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/SpFFT-0.9.13/include'  $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
> 
> #
> 
> LDFLAGS     = $(FCFLAGS) -Wl,--enable-new-dtags  
>   -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib' -L'/apps/spack/brown/apps/fftw/3.3.7-gcc-6.3.0-d6vmivd/lib' -Wl,-rpath='/apps/spack/brown/apps/fftw/3.3.7-gcc-6.3.0-d6vmivd/lib' -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib' -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib'  -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/lib'  -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/gsl-2.6/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/gsl-2.6/lib' -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/hdf5-1.12.0/lib'  -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib' -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libvori-201229/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/libvori-201229/lib' -L'/home/wu801/Software/cp2k-8.1/tools/toolchain/install/SpFFT-0.9.13/lib' -Wl,-rpath='/home/wu801/Software/cp2k-8.1/tools/toolchain/install/SpFFT-0.9.13/lib'
> 
> LIBS        =   -lsymspg       -lxsmmf -lxsmm -ldl -lpthread -lxcf03 
> -lxc -lint2  -lfftw3 -lfftw3_omp    -lopenblas -lvori -lstdc++ -lstdc++
> 
> #
> 
> FYPPFLAGS   = -n --line-marker-format=gfortran5
> 
> 
> Could you give me advice on how to proceed?
> 
> Thank you and best regards,
> Lucas Wu
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch